2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate

C27H22O5 — CID 21421799

IUPAC2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCC(C)c1ccc2c(=O)c3ccccc3ccc2c1
InChIInChI=1S/C27H22O5/c1-17(16-31-27(30)24-9-5-6-10-25(24)32-18(2)28)20-13-14-23-21(15-20)12-11-19-7-3-4-8-22(19)26(23)29/h3-15,17H,16H2,1-2H3
InChIKeyLWFSNQJCZNMWTH-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.24
Rot. Bonds5

About 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate

2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate (PubChem CID 21421799) has the molecular formula C27H22O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate
PubChem CID21421799
Molecular FormulaC27H22O5
Molecular Weight426.47 g/mol
Exact Mass426.15
IUPAC Name2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCC(C)c1ccc2c(=O)c3ccccc3ccc2c1
InChIInChI=1S/C27H22O5/c1-17(16-31-27(30)24-9-5-6-10-25(24)32-18(2)28)20-13-14-23-21(15-20)12-11-19-7-3-4-8-22(19)26(23)29/h3-15,17H,16H2,1-2H3
InChIKeyLWFSNQJCZNMWTH-UHFFFAOYSA-N
XLogP5.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(6-propan-2-ylnaphthalen-1-yl) acetate
CID 66701669
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
(3-naphthalen-1-yl-2-naphthalen-2-yl-3-oxopropyl) acetate
CID 175246613
hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate
CID 21439154
[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate
CID 163829030
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
potassium 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)butanoate
CID 23666635
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate
CID 174531391
[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate
CID 57485100
1-(dimethylamino)ethyl 2-acetyloxybenzoate
CID 21481334

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate?
The IUPAC name of 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate (CID 21421799) is 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate.
What is the SMILES notation for 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate?
The canonical SMILES for 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCC(C)c1ccc2c(=O)c3ccccc3ccc2c1.
What is the InChIKey of 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate?
The InChIKey is LWFSNQJCZNMWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O5/c1-17(16-31-27(30)24-9-5-6-10-25(24)32-18(2)28)20-13-14-23-21(15-20)12-11-19-7-3-4-8-22(19)26(23)29/h3-15,17H,16H2,1-2H3.
What are the key properties of 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate?
2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate has a molecular weight of 426.47 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propyl 2-acetyloxybenzoate is sourced from PubChem (CID 21421799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).